#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214967.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2214967_Fobs loop_ _publ_author_name 'Soleimannejad, Janet' 'Aghabozorg, Hossein' 'Hooshmand, Shabnam' 'Ghadermazi, Mohammad' 'Attar Gharamaleki, Jafar' _publ_section_title ; The monoclinic polymorph of catena-poly[[diaquamanganese(II)]-\m-oxalato-\k^4^O^1^,O^2^:O^1'^,O^2'^] ; _journal_coeditor_code BH2112 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2389 _journal_page_last m2390 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 125.843 _cell_angle_gamma 90.000 _cell_length_a 11.7648 _cell_length_b 5.6550 _cell_length_c 9.6367 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7657 _[local]_cod_data_source_file bh2112Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ilamnew1_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 16017.19 16170.08 378.77 o 4 0 0 787.59 727.49 8.67 o 6 0 0 407.19 386.34 4.88 o 8 0 0 16.00 22.46 4.52 o 10 0 0 2296.97 2296.37 53.13 o 12 0 0 1861.98 1824.86 53.63 o 1 1 0 1799.58 1801.86 19.04 o 3 1 0 229.86 190.05 2.01 o 5 1 0 10212.12 10362.39 97.17 o 7 1 0 3776.05 3765.77 36.27 o 9 1 0 1100.99 1109.96 12.33 o 11 1 0 1599.65 1535.87 21.44 o 2 2 0 584.88 516.72 4.84 o 4 2 0 4051.83 4180.23 36.36 o 6 2 0 4535.44 4564.13 40.03 o 8 2 0 204.43 200.47 3.01 o 10 2 0 75.05 75.94 2.31 o 1 3 0 806.08 867.29 12.78 o 3 3 0 31.99 26.87 0.56 o 5 3 0 116.12 111.78 1.72 o 7 3 0 33.35 38.96 1.20 o 9 3 0 111.41 104.34 3.06 o 11 3 0 269.99 265.04 7.12 o 0 4 0 373.21 391.40 13.01 o 2 4 0 83.11 95.39 1.97 o 4 4 0 66.56 58.63 2.53 o 6 4 0 28.93 30.44 1.02 o 8 4 0 4.10 4.28 0.69 o 10 4 0 9.39 11.07 1.30 o 1 5 0 9.40 10.38 0.78 o 3 5 0 211.59 200.50 4.38 o 5 5 0 1901.31 1911.40 28.93 o 7 5 0 1095.44 1059.46 20.32 o 9 5 0 210.80 214.67 5.42 o 2 6 0 1352.16 1377.30 35.94 o 4 6 0 641.57 657.45 16.42 o 6 6 0 506.68 494.50 9.97 o 1 7 0 1858.96 1879.31 48.20 o 3 7 0 225.99 209.34 7.81 o -11 1 1 475.20 461.90 8.00 o -9 1 1 355.33 366.93 5.22 o -7 1 1 749.91 744.88 7.70 o -5 1 1 1649.42 1616.51 12.23 o -3 1 1 179.76 182.79 2.35 o -1 1 1 321.79 317.60 2.85 o 1 1 1 1585.27 1598.44 14.08 o 3 1 1 595.26 571.16 4.89 o 5 1 1 1817.93 1921.08 15.49 o 7 1 1 554.53 540.79 7.03 o 9 1 1 113.27 113.87 3.10 o 11 1 1 278.68 276.44 7.59 o -12 2 1 63.20 69.04 2.27 o -10 2 1 842.15 834.28 14.84 o -8 2 1 1585.65 1588.09 16.11 o -6 2 1 6506.55 6657.44 55.71 o -4 2 1 2195.76 2124.58 18.42 o -2 2 1 24.75 39.89 0.63 o 0 2 1 8449.81 8107.95 109.21 o 2 2 1 4553.84 4777.60 43.14 o 4 2 1 5196.19 5414.83 43.09 o 6 2 1 2529.20 2512.10 21.96 o 8 2 1 16.67 16.13 0.97 o 10 2 1 37.88 39.29 2.36 o -11 3 1 2706.50 2638.14 43.84 o -9 3 1 256.38 264.28 4.60 o -7 3 1 131.38 119.13 2.08 o -5 3 1 3640.55 3579.06 31.17 o -3 3 1 3277.26 3281.95 34.20 o -1 3 1 11120.29 11038.61 110.89 o 1 3 1 3617.19 3537.55 39.72 o 3 3 1 88.91 134.09 1.63 o 5 3 1 1874.50 1887.24 19.27 o 7 3 1 2898.87 2872.68 34.17 o 9 3 1 2539.17 2524.91 41.90 o -10 4 1 608.11 597.40 9.30 o -8 4 1 148.65 144.72 2.85 o -6 4 1 2875.84 2934.46 32.00 o -4 4 1 3992.93 4170.44 53.11 o -2 4 1 4214.56 4340.23 47.96 o 0 4 1 9139.79 9462.33 126.82 o 2 4 1 1203.09 1320.35 25.51 o 4 4 1 802.47 800.85 10.40 o 6 4 1 1482.53 1478.83 17.26 o 8 4 1 219.16 221.88 4.08 o -9 5 1 1364.28 1327.46 24.83 o -7 5 1 2191.42 2155.71 37.03 o -5 5 1 1667.34 1659.13 27.27 o -3 5 1 127.64 131.42 3.86 o -1 5 1 50.43 58.02 3.57 o 1 5 1 1562.27 1579.62 26.02 o 3 5 1 2139.60 2032.90 50.27 o 5 5 1 3943.43 3812.96 69.95 o 7 5 1 741.25 724.98 14.00 o -6 6 1 429.35 417.28 8.56 o -4 6 1 552.71 564.14 11.66 o -2 6 1 599.27 624.43 16.98 o 0 6 1 1123.10 1092.27 23.25 o 2 6 1 153.96 160.96 3.82 o 4 6 1 88.47 93.40 2.86 o 6 6 1 242.51 234.13 6.77 o -3 7 1 1.91 4.72 1.34 o -1 7 1 22.27 24.77 1.74 o 1 7 1 19.86 19.19 1.95 o 3 7 1 0.40 1.49 1.28 o -12 0 2 381.35 380.06 15.47 o -10 0 2 143.24 151.80 4.14 o -8 0 2 17.61 19.57 1.35 o -6 0 2 18657.72 18842.18 325.01 o -4 0 2 44649.75 39647.50 1764.42 o -2 0 2 15556.64 14789.11 238.17 o 0 0 2 8961.59 9057.57 166.12 o 2 0 2 1722.96 2184.14 23.37 o 4 0 2 224.20 220.96 3.98 o 6 0 2 6606.14 6454.51 83.75 o 8 0 2 1791.38 1825.66 32.99 o 10 0 2 1112.83 1085.00 30.86 o -13 1 2 581.85 553.09 12.42 o -11 1 2 3133.04 3135.98 44.43 o -9 1 2 1694.91 1693.70 18.68 o -7 1 2 1261.00 1250.64 12.18 o -5 1 2 3484.06 3392.42 27.30 o -3 1 2 612.34 692.94 6.36 o -1 1 2 5945.61 5921.55 46.53 o 1 1 2 13395.35 13613.55 143.64 o 3 1 2 3245.11 3136.38 22.83 o 5 1 2 5372.84 5415.94 45.32 o 7 1 2 1466.03 1456.59 15.56 o 9 1 2 412.97 399.61 7.18 o -12 2 2 339.71 343.64 6.35 o -10 2 2 1683.35 1706.11 18.35 o -8 2 2 1088.01 1103.93 11.04 o -6 2 2 2418.92 2443.46 19.27 o -4 2 2 413.88 411.14 3.65 o -2 2 2 447.16 361.98 3.26 o 0 2 2 10623.46 10906.45 100.49 o 2 2 2 3418.58 3617.48 28.55 o 4 2 2 1003.96 1008.32 8.72 o 6 2 2 318.95 324.99 4.22 o 8 2 2 29.16 25.94 1.37 o 10 2 2 281.47 273.88 5.42 o -11 3 2 84.92 85.44 3.48 o -9 3 2 3.86 5.69 0.71 o -7 3 2 89.57 79.59 1.58 o -5 3 2 654.28 667.92 6.49 o -3 3 2 252.16 243.74 2.40 o -1 3 2 280.52 264.74 2.81 o 1 3 2 74.95 73.80 1.15 o 3 3 2 0.82 3.03 0.49 o 5 3 2 479.02 470.73 6.03 o 7 3 2 281.62 287.12 4.93 o 9 3 2 98.81 96.95 3.84 o -10 4 2 11.05 15.40 1.10 o -8 4 2 31.00 26.96 1.12 o -6 4 2 129.87 134.88 2.67 o -4 4 2 199.37 202.58 5.18 o -2 4 2 74.23 82.26 1.09 o 0 4 2 114.80 122.82 3.21 o 2 4 2 19.45 20.28 1.77 o 4 4 2 10.74 15.24 0.82 o 6 4 2 32.21 31.78 2.01 o 8 4 2 14.23 18.27 1.55 o -9 5 2 732.74 719.21 13.95 o -7 5 2 279.93 271.96 6.32 o -5 5 2 48.20 53.58 2.10 o -3 5 2 77.74 78.86 2.09 o -1 5 2 645.63 627.61 10.23 o 1 5 2 2126.99 2162.19 31.44 o 3 5 2 1153.68 1059.95 19.60 o 5 5 2 670.10 634.70 12.44 o 7 5 2 74.94 79.52 3.13 o -8 6 2 215.41 217.56 5.67 o -6 6 2 2003.52 1982.47 33.45 o -4 6 2 2322.16 2396.54 39.38 o -2 6 2 1351.92 1431.10 30.46 o 0 6 2 1492.53 1532.95 32.50 o 2 6 2 146.70 172.45 3.79 o 4 6 2 260.02 264.23 6.15 o -3 7 2 837.67 854.71 23.50 o -1 7 2 811.05 795.83 13.55 o 1 7 2 372.63 344.72 9.38 o -13 1 3 158.65 164.10 5.39 o -11 1 3 637.65 635.63 9.31 o -9 1 3 219.25 207.01 3.07 o -7 1 3 23.06 26.90 0.70 o -5 1 3 759.78 686.26 6.02 o -3 1 3 36.89 28.63 0.72 o -1 1 3 2264.72 2369.14 15.65 o 1 1 3 2668.01 2770.89 19.65 o 3 1 3 407.22 376.85 3.59 o 5 1 3 580.30 577.65 5.91 o 7 1 3 262.52 262.51 5.73 o 9 1 3 95.73 93.76 3.10 o -12 2 3 1355.43 1358.48 21.00 o -10 2 3 2509.31 2551.49 26.62 o -8 2 3 358.66 370.56 3.79 o -6 2 3 1433.15 1478.92 12.22 o -4 2 3 2308.37 2204.18 16.98 o -2 2 3 3905.40 4037.99 38.31 o 0 2 3 12782.51 13483.59 99.88 o 2 2 3 1415.05 1384.27 11.05 o 4 2 3 7.48 12.20 0.51 o 6 2 3 214.16 207.87 3.63 o 8 2 3 109.43 110.24 2.93 o -13 3 3 150.82 146.66 5.07 o -11 3 3 557.48 566.88 9.86 o -9 3 3 445.51 430.58 5.45 o -7 3 3 2943.66 2839.56 25.49 o -5 3 3 9843.73 9539.03 79.49 o -3 3 3 389.32 370.72 6.05 o -1 3 3 533.20 456.81 4.11 o 1 3 3 1741.20 1743.82 15.30 o 3 3 3 2244.42 2233.11 21.85 o 5 3 3 7293.31 7277.53 78.34 o 7 3 3 2611.22 2550.78 35.80 o -12 4 3 424.48 403.02 9.85 o -10 4 3 1356.02 1395.03 16.71 o -8 4 3 1268.68 1289.87 14.41 o -6 4 3 6331.30 6256.78 67.93 o -4 4 3 4262.32 4349.69 48.15 o -2 4 3 1071.54 1121.50 11.05 o 0 4 3 2934.97 3021.59 27.32 o 2 4 3 423.68 440.13 6.11 o 4 4 3 787.32 755.17 11.46 o 6 4 3 1756.43 1725.78 22.90 o -9 5 3 353.27 360.70 11.89 o -7 5 3 4.04 5.94 0.87 o -5 5 3 169.99 172.84 3.73 o -3 5 3 317.07 323.91 4.41 o -1 5 3 4235.29 4188.50 54.16 o 1 5 3 4482.39 4309.64 81.39 o 3 5 3 464.00 439.95 8.38 o 5 5 3 477.59 464.10 11.38 o -8 6 3 207.34 217.88 5.62 o -6 6 3 968.47 952.26 16.90 o -4 6 3 587.50 597.51 10.71 o -2 6 3 115.01 126.42 2.75 o 0 6 3 364.82 383.55 6.55 o 2 6 3 63.50 66.08 1.75 o 4 6 3 153.05 146.85 6.08 o -3 7 3 2.04 2.36 0.65 o -1 7 3 5.30 5.52 1.27 o -14 0 4 30.52 25.17 4.17 o -12 0 4 490.25 493.95 13.68 o -10 0 4 6299.12 6368.19 79.36 o -8 0 4 9013.25 9005.82 98.16 o -6 0 4 19164.86 19289.56 178.04 o -4 0 4 1736.10 1681.43 16.26 o -2 0 4 2479.86 2989.11 30.74 o 0 0 4 2847.57 3161.31 31.81 o 2 0 4 4544.27 4397.15 52.76 o 4 0 4 4409.99 4457.74 57.77 o 6 0 4 2932.38 3084.34 57.84 o 8 0 4 23.79 30.93 3.02 o -13 1 4 608.62 609.91 12.69 o -11 1 4 1723.36 1730.01 19.30 o -9 1 4 178.35 160.26 2.31 o -7 1 4 117.25 105.57 1.49 o -5 1 4 6883.77 6770.53 45.30 o -3 1 4 2851.26 2774.00 18.99 o -1 1 4 9785.94 9726.07 68.50 o 1 1 4 7008.78 7050.33 65.66 o 3 1 4 658.63 637.04 5.79 o 5 1 4 2178.65 2122.89 21.08 o 7 1 4 1051.66 1045.56 16.74 o -14 2 4 317.87 323.10 7.42 o -12 2 4 1034.72 1033.62 16.62 o -10 2 4 1049.61 1068.90 11.58 o -8 2 4 21.08 26.91 0.86 o -6 2 4 2048.30 2062.54 16.36 o -4 2 4 4047.47 4196.19 29.06 o -2 2 4 2902.99 2950.80 20.66 o 0 2 4 3659.32 3791.74 29.11 o 2 2 4 2.84 4.24 0.38 o 4 2 4 3.56 4.74 0.47 o 6 2 4 703.03 703.78 9.77 o 8 2 4 494.32 485.76 7.48 o -13 3 4 0.97 -0.62 0.89 o -11 3 4 127.19 123.78 3.04 o -9 3 4 109.47 112.47 1.94 o -7 3 4 245.18 225.85 2.85 o -5 3 4 318.52 313.90 3.22 o -3 3 4 10.71 11.82 0.38 o -1 3 4 120.59 116.71 1.46 o 1 3 4 537.08 536.71 5.96 o 3 3 4 226.84 234.05 3.77 o 5 3 4 355.27 367.13 5.93 o 7 3 4 40.63 42.18 3.03 o -12 4 4 29.67 29.51 1.83 o -10 4 4 76.95 78.21 2.04 o -8 4 4 74.69 75.61 1.55 o -6 4 4 102.88 108.92 2.08 o -4 4 4 46.91 49.83 1.07 o -2 4 4 22.49 20.18 0.69 o 0 4 4 29.74 34.37 0.95 o 2 4 4 33.79 34.29 1.66 o 4 4 4 21.99 25.21 1.42 o 6 4 4 33.47 30.05 1.67 o -11 5 4 328.72 325.55 4.88 o -9 5 4 5.47 6.53 0.80 o -7 5 4 9.03 11.29 1.15 o -5 5 4 655.26 643.92 8.03 o -3 5 4 1114.30 1081.24 12.54 o -1 5 4 1937.27 1829.34 18.78 o 1 5 4 754.31 716.64 10.24 o 3 5 4 15.19 17.46 2.06 o 5 5 4 187.71 187.99 6.15 o -8 6 4 1081.83 1096.48 20.02 o -6 6 4 2101.84 2112.65 29.69 o -4 6 4 752.14 772.20 11.40 o -2 6 4 108.34 123.78 2.73 o 0 6 4 776.65 807.87 10.96 o 2 6 4 402.72 393.02 7.85 o -3 7 4 37.17 32.22 2.89 o -13 1 5 64.80 68.92 4.33 o -11 1 5 178.62 184.88 2.95 o -9 1 5 38.48 32.15 0.91 o -7 1 5 135.55 138.10 1.61 o -5 1 5 2065.31 2115.98 15.86 o -3 1 5 937.42 865.80 6.89 o -1 1 5 1128.69 1142.41 9.13 o 1 1 5 767.77 776.65 6.63 o 3 1 5 121.00 124.62 3.16 o 5 1 5 396.59 364.08 6.51 o 7 1 5 168.75 173.52 4.84 o -14 2 5 523.41 517.47 10.50 o -12 2 5 659.86 649.83 16.46 o -10 2 5 817.63 848.41 10.04 o -8 2 5 306.23 322.69 3.80 o -6 2 5 5743.08 5804.32 44.21 o -4 2 5 5987.48 6151.74 43.73 o -2 2 5 1010.78 964.56 7.40 o 0 2 5 519.57 590.18 5.20 o 2 2 5 6.61 7.61 0.67 o 4 2 5 293.79 284.41 3.82 o 6 2 5 2120.97 2136.34 26.45 o -13 3 5 118.57 119.61 4.57 o -11 3 5 2531.24 2505.15 27.82 o -9 3 5 2026.51 1989.08 19.63 o -7 3 5 807.31 766.58 8.04 o -5 3 5 1332.56 1253.33 10.06 o -3 3 5 86.16 78.34 1.18 o -1 3 5 4948.23 4931.65 43.21 o 1 3 5 9097.96 8880.33 91.52 o 3 3 5 2144.67 2200.42 26.70 o 5 3 5 988.76 950.86 17.77 o -12 4 5 1429.05 1432.14 18.76 o -10 4 5 3248.44 3294.58 41.21 o -8 4 5 1310.20 1378.38 15.68 o -6 4 5 2856.02 2857.31 29.07 o -4 4 5 1085.64 1108.69 11.32 o -2 4 5 224.30 250.69 3.29 o 0 4 5 2564.43 2544.33 29.31 o 2 4 5 855.01 826.47 11.68 o 4 4 5 646.10 635.08 10.52 o -11 5 5 117.27 111.70 3.03 o -9 5 5 15.01 16.24 1.16 o -7 5 5 381.59 376.02 5.40 o -5 5 5 4218.55 4187.57 43.79 o -3 5 5 2141.80 2079.19 22.61 o -1 5 5 1364.17 1330.83 14.23 o 1 5 5 502.26 497.88 17.16 o 3 5 5 37.59 45.00 2.02 o -8 6 5 194.80 197.72 4.36 o -6 6 5 353.63 364.19 6.45 o -4 6 5 153.73 157.62 3.31 o -2 6 5 32.05 37.97 1.44 o 0 6 5 471.87 449.71 7.46 o -14 0 6 1212.70 1250.16 38.91 o -12 0 6 5300.15 5202.32 70.90 o -10 0 6 7251.28 7347.18 102.85 o -8 0 6 87.90 89.80 1.71 o -6 0 6 213.25 192.61 2.98 o -4 0 6 605.83 613.09 6.49 o -2 0 6 2972.82 2851.70 28.20 o 0 0 6 10449.31 10789.25 136.26 o 2 0 6 1703.08 1908.97 26.03 o 4 0 6 115.55 114.09 4.32 o 6 0 6 694.93 694.21 24.04 o -15 1 6 394.15 425.02 9.85 o -13 1 6 19.48 21.40 1.44 o -11 1 6 825.43 822.47 9.30 o -9 1 6 806.83 800.02 7.38 o -7 1 6 2473.19 2435.84 18.14 o -5 1 6 9292.41 9368.44 65.81 o -3 1 6 1933.55 1802.98 13.59 o -1 1 6 2393.60 2408.17 18.14 o 1 1 6 2780.40 2734.71 24.67 o 3 1 6 529.15 511.95 6.91 o 5 1 6 1394.20 1316.38 22.88 o -14 2 6 172.00 171.97 5.73 o -12 2 6 250.48 259.92 5.74 o -10 2 6 925.97 928.56 10.02 o -8 2 6 810.38 867.04 8.48 o -6 2 6 4117.72 4103.88 32.56 o -4 2 6 1607.88 1596.39 12.10 o -2 2 6 30.65 24.91 0.70 o 0 2 6 249.95 260.49 3.04 o 2 2 6 233.17 244.82 3.43 o 4 2 6 876.01 887.66 12.06 o 6 2 6 1590.06 1644.07 21.09 o -13 3 6 30.66 31.88 2.45 o -11 3 6 225.79 227.94 4.40 o -9 3 6 34.74 35.29 1.05 o -7 3 6 2.41 3.01 0.40 o -5 3 6 241.73 227.81 2.89 o -3 3 6 131.78 132.66 1.91 o -1 3 6 515.86 519.54 5.76 o 1 3 6 432.43 454.74 7.37 o 3 3 6 7.13 6.27 1.14 o 5 3 6 12.73 13.63 3.41 o -12 4 6 52.81 54.51 1.88 o -10 4 6 51.93 51.73 1.41 o -8 4 6 15.22 17.05 0.75 o -6 4 6 38.29 36.90 1.30 o -4 4 6 18.04 21.07 1.30 o -2 4 6 34.79 34.57 1.13 o 0 4 6 37.12 34.18 1.29 o 2 4 6 21.54 24.70 1.50 o 4 4 6 17.65 14.77 1.42 o -11 5 6 16.81 19.23 1.33 o -9 5 6 135.62 135.65 3.04 o -7 5 6 922.01 933.96 12.53 o -5 5 6 1866.84 1815.54 19.84 o -3 5 6 329.20 315.65 4.47 o -1 5 6 110.44 121.49 2.84 o 1 5 6 206.91 206.64 4.43 o -8 6 6 239.01 246.24 5.15 o -6 6 6 457.39 469.97 8.05 o -4 6 6 337.49 357.85 5.24 o -2 6 6 273.68 272.30 4.90 o -15 1 7 35.69 37.77 2.42 o -13 1 7 1.71 0.98 0.84 o -11 1 7 255.24 248.66 4.22 o -9 1 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